(3aR,6aR)-N-[(5-ethylpyridin-2-yl)methyl]-2-(2-methoxyacetyl)-octahydropyrrolo[3,4-c]pyrrole-3a-carboxamide

• ChemBase编号: 567555
• 分子式: C18H26N4O3
• 平均质量: 346.42404
• 单一同位素质量: 346.20049071
• SMILES: [C@@]12(CN(C(=O)COC)C[C@H]1CNC2)C(=O)NCc1ncc(cc1)CC
• Canonical SMILES: COCC(=O)N1C[C@@H]2[C@](C1)(CNC2)C(=O)NCc1ccc(cn1)CC
• InChI: InChI=1S/C18H26N4O3/c1-3-13-4-5-15(20-6-13)8-21-17(24)18-11-19-7-14(18)9-22(12-18)16(23)10-25-2/h4-6,14,19H,3,7-12H2,1-2H3,(H,21,24)/t14-,18-/m1/s1
• InChIKey: LYNYHTOBTPAYRU-RDTXWAMCSA-N

名称和登记号

名称

• IUPAC标准名: (3aR,6aR)-N-[(5-ethylpyridin-2-yl)methyl]-2-(2-methoxyacetyl)-octahydropyrrolo[3,4-c]pyrrole-3a-carboxamide
• IUPAC传统名: (3aR,6aR)-N-[(5-ethylpyridin-2-yl)methyl]-2-(2-methoxyacetyl)-hexahydropyrrolo[3,4-c]pyrrole-3a-carboxamide
• 别名: (3aR*,6aR*)-N-[(5-ethylpyridin-2-yl)methyl]-2-(methoxyacetyl)hexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxamide

理论计算性质

JChem

• Acid pKa: 13.967872
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -4.203256
• LogD (pH = 7.4): -3.7490947
• Log P: -0.9202425
• 摩尔折射率: 93.3822 cm^3
• 极化性: 36.49244 Å^3
• 极化表面积: 83.56 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.65
• LOG S: -1.83
• 极化表面积: 83.56 Å^2
• 可自由旋转的化学键: 6